Dear All,
I am using LAMMPS (14 Feb 2014) and have some questions ：
1.Pressure is for the entire system in lammps.However ,I just want to have a barostat for a group of particle.Can I use fix npt for other groups(not group all) for barostat?
2.If no,can I have any similar methods?
Dear All,
I am using LAMMPS (14 Feb 2014) and have some questions ：
1.Pressure is for the entire system in lammps.However ,I just want to have a
barostat for a group of particle.Can I use fix npt for other groups(not
group all) for barostat?
this topic has been discussed extensively on this very mailing list in
the past. i suggest you look up those discussions in the mailing list
archive and build an opinion of your own. the short answer is: you are
misunderstanding the meaning of an NPT ensemble/integrator.
there is not single, one line, do this not that kind of answer to this.
2.If no,can I have any similar methods?
your problem is likely due to an incomplete understanding of what
pressure is and how a complex multi-part simulation setup should be
designed. it is impossible to give a more specific recommendation,
since those would have to be very dependent on the specifics of the
simulation.
axel.
What would it mean to barostat only a group of
particles? A barostat changes the volume of the
entire box, which affects all the particles in the box.
Steve
Thank you very much.
I have solved my problem via changing my model.Barostat affects all the particles in the box as you said.